cis-(1S,2R)-2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]cyclohexane-1-carboxylic acid

C18H21N3O3 — CID 146109119

IUPACcis-(1S,2R)-2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCn1nc(-c2ccccc2)cc1C(=O)N[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C18H21N3O3/c1-21-16(11-15(20-21)12-7-3-2-4-8-12)17(22)19-14-10-6-5-9-13(14)18(23)24/h2-4,7-8,11,13-14H,5-6,9-10H2,1H3,(H,19,22)(H,23,24)/t13-,14+/m0/s1
InChIKeyDFOVOMGSEHXTJB-UONOGXRCSA-N
MW327.38 g/mol
LogP2.46
Rot. Bonds4

About cis-(1S,2R)-2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 146109119) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID146109119
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Namecis-(1S,2R)-2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCn1nc(-c2ccccc2)cc1C(=O)N[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C18H21N3O3/c1-21-16(11-15(20-21)12-7-3-2-4-8-12)17(22)19-14-10-6-5-9-13(14)18(23)24/h2-4,7-8,11,13-14H,5-6,9-10H2,1H3,(H,19,22)(H,23,24)/t13-,14+/m0/s1
InChIKeyDFOVOMGSEHXTJB-UONOGXRCSA-N
XLogP2.46
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 146109119) is cis-(1S,2R)-2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]cyclohexane-1-carboxylic acid is Cn1nc(-c2ccccc2)cc1C(=O)N[C@@H]1CCCC[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,2R)-2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is DFOVOMGSEHXTJB-UONOGXRCSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-21-16(11-15(20-21)12-7-3-2-4-8-12)17(22)19-14-10-6-5-9-13(14)18(23)24/h2-4,7-8,11,13-14H,5-6,9-10H2,1H3,(H,19,22)(H,23,24)/t13-,14+/m0/s1.
What are the key properties of cis-(1S,2R)-2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 146109119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).